N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

• ChemBase编号: 334841
• 分子式: C13H18N6O2S2
• 平均质量: 354.45102
• 单一同位素质量: 354.09326585
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)NCCSc1n(cnn1)C)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)NCCSc1nncn1C
• InChI: InChI=1S/C13H18N6O2S2/c1-8-6-10(20)17-12(16-8)23-9(2)11(21)14-4-5-22-13-18-15-7-19(13)3/h6-7,9H,4-5H2,1-3H3,(H,14,21)(H,16,17,20)
• InChIKey: URLUCJPUGZFMMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
• 别名: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 8.695647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21793313
• LogD (pH = 7.4): 0.19936474
• Log P: 0.21831349
• 摩尔折射率: 95.1252 cm^3
• 极化性: 34.864513 Å^3
• 极化表面积: 101.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.29
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7